sodium;bis(2-(benzenesulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone);ethyl 4-iodobenzoate;bis(ethyl 4-[3-(trifluoromethyl)phenyl]benzoate);methylsulfonylbenzene;oxolane;sulfinatobenzene;[3-(trifluoromethyl)phenyl]boronic acid;zinc

C107H92BF15INaO19S4Zn — CID 157314071

IUPACsodium;bis(2-(benzenesulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone);ethyl 4-iodobenzoate;bis(ethyl 4-[3-(trifluoromethyl)phenyl]benzoate);methylsulfonylbenzene;oxolane;sulfinatobenzene;[3-(trifluoromethyl)phenyl]boronic acid;zinc
SMILESC1CCOC1.CCOC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.CCOC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.CCOC(=O)c1ccc(I)cc1.CS(=O)(=O)c1ccccc1.O=C(CS(=O)(=O)c1ccccc1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.O=C(CS(=O)(=O)c1ccccc1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.O=[S-](=O)c1ccccc1.OB(O)c1cccc(C(F)(F)F)c1.[Na+].[Zn]
InChIInChI=1S/2C21H15F3O3S.2C16H13F3O2.C9H9IO2.C7H6BF3O2.C7H8O2S.C6H5O2S.C4H8O.Na.Zn/c2*22-21(23,24)18-6-4-5-17(13-18)15-9-11-16(12-10-15)20(25)14-28(26,27)19-7-2-1-3-8-19;2*1-2-21-15(20)12-8-6-11(7-9-12)13-4-3-5-14(10-13)16(17,18)19;1-2-12-9(11)7-3-5-8(10)6-4-7;9-7(10,11)5-2-1-3-6(4-5)8(12)13;1-10(8,9)7-5-3-2-4-6-7;7-9(8)6-4-2-1-3-5-6;1-2-4-5-3-1;;/h2*1-13H,14H2;2*3-10H,2H2,1H3;3-6H,2H2,1H3;1-4,12-13H;2-6H,1H3;1-5H;1-4H2;;/q;;;;;;;-1;;+1;
InChIKeyFPJZNADMJVQYDH-UHFFFAOYSA-N
MW2321.23 g/mol
LogP22.25
Rot. Bonds21

About sodium;bis(2-(benzenesulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone);ethyl 4-iodobenzoate;bis(ethyl 4-[3-(trifluoromethyl)phenyl]benzoate);methylsulfonylbenzene;oxolane;sulfinatobenzene;[3-(trifluoromethyl)phenyl]boronic acid;zinc

sodium;bis(2-(benzenesulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone);ethyl 4-iodobenzoate;bis(ethyl 4-[3-(trifluoromethyl)phenyl]benzoate);methylsulfonylbenzene;oxolane;sulfinatobenzene;[3-(trifluoromethyl)phenyl]boronic acid;zinc (PubChem CID 157314071) has the molecular formula C107H92BF15INaO19S4Zn and a molecular weight of 2321.23 g/mol. Its IUPAC name is sodium;bis(2-(benzenesulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone);ethyl 4-iodobenzoate;bis(ethyl 4-[3-(trifluoromethyl)phenyl]benzoate);methylsulfonylbenzene;oxolane;sulfinatobenzene;[3-(trifluoromethyl)phenyl]boronic acid;zinc.

Molecular Properties

Compound Namesodium;bis(2-(benzenesulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone);ethyl 4-iodobenzoate;bis(ethyl 4-[3-(trifluoromethyl)phenyl]benzoate);methylsulfonylbenzene;oxolane;sulfinatobenzene;[3-(trifluoromethyl)phenyl]boronic acid;zinc
PubChem CID157314071
Molecular FormulaC107H92BF15INaO19S4Zn
Molecular Weight2321.23 g/mol
Exact Mass2318.32
IUPAC Namesodium;bis(2-(benzenesulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone);ethyl 4-iodobenzoate;bis(ethyl 4-[3-(trifluoromethyl)phenyl]benzoate);methylsulfonylbenzene;oxolane;sulfinatobenzene;[3-(trifluoromethyl)phenyl]boronic acid;zinc
SMILESC1CCOC1.CCOC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.CCOC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.CCOC(=O)c1ccc(I)cc1.CS(=O)(=O)c1ccccc1.O=C(CS(=O)(=O)c1ccccc1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.O=C(CS(=O)(=O)c1ccccc1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.O=[S-](=O)c1ccccc1.OB(O)c1cccc(C(F)(F)F)c1.[Na+].[Zn]
InChIInChI=1S/2C21H15F3O3S.2C16H13F3O2.C9H9IO2.C7H6BF3O2.C7H8O2S.C6H5O2S.C4H8O.Na.Zn/c2*22-21(23,24)18-6-4-5-17(13-18)15-9-11-16(12-10-15)20(25)14-28(26,27)19-7-2-1-3-8-19;2*1-2-21-15(20)12-8-6-11(7-9-12)13-4-3-5-14(10-13)16(17,18)19;1-2-12-9(11)7-3-5-8(10)6-4-7;9-7(10,11)5-2-1-3-6(4-5)8(12)13;1-10(8,9)7-5-3-2-4-6-7;7-9(8)6-4-2-1-3-5-6;1-2-4-5-3-1;;/h2*1-13H,14H2;2*3-10H,2H2,1H3;3-6H,2H2,1H3;1-4,12-13H;2-6H,1H3;1-5H;1-4H2;;/q;;;;;;;-1;;+1;
InChIKeyFPJZNADMJVQYDH-UHFFFAOYSA-N
XLogP22.25
TPSA299.29 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002321.23
LogP ≤ 522.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze sodium;bis(2-(benzenesulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone);ethyl 4-iodobenzoate;bis(ethyl 4-[3-(trifluoromethyl)phenyl]benzoate);methylsulfonylbenzene;oxolane;sulfinatobenzene;[3-(trifluoromethyl)phenyl]boronic acid;zinc with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;bis(2-(benzenesulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone);ethyl 4-iodobenzoate;bis(ethyl 4-[3-(trifluoromethyl)phenyl]benzoate);methylsulfonylbenzene;oxolane;sulfinatobenzene;[3-(trifluoromethyl)phenyl]boronic acid;zinc?
The IUPAC name of sodium;bis(2-(benzenesulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone);ethyl 4-iodobenzoate;bis(ethyl 4-[3-(trifluoromethyl)phenyl]benzoate);methylsulfonylbenzene;oxolane;sulfinatobenzene;[3-(trifluoromethyl)phenyl]boronic acid;zinc (CID 157314071) is sodium;bis(2-(benzenesulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone);ethyl 4-iodobenzoate;bis(ethyl 4-[3-(trifluoromethyl)phenyl]benzoate);methylsulfonylbenzene;oxolane;sulfinatobenzene;[3-(trifluoromethyl)phenyl]boronic acid;zinc.
What is the SMILES notation for sodium;bis(2-(benzenesulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone);ethyl 4-iodobenzoate;bis(ethyl 4-[3-(trifluoromethyl)phenyl]benzoate);methylsulfonylbenzene;oxolane;sulfinatobenzene;[3-(trifluoromethyl)phenyl]boronic acid;zinc?
The canonical SMILES for sodium;bis(2-(benzenesulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone);ethyl 4-iodobenzoate;bis(ethyl 4-[3-(trifluoromethyl)phenyl]benzoate);methylsulfonylbenzene;oxolane;sulfinatobenzene;[3-(trifluoromethyl)phenyl]boronic acid;zinc is C1CCOC1.CCOC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.CCOC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.CCOC(=O)c1ccc(I)cc1.CS(=O)(=O)c1ccccc1.O=C(CS(=O)(=O)c1ccccc1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.O=C(CS(=O)(=O)c1ccccc1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.O=[S-](=O)c1ccccc1.OB(O)c1cccc(C(F)(F)F)c1.[Na+].[Zn].
What is the InChIKey of sodium;bis(2-(benzenesulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone);ethyl 4-iodobenzoate;bis(ethyl 4-[3-(trifluoromethyl)phenyl]benzoate);methylsulfonylbenzene;oxolane;sulfinatobenzene;[3-(trifluoromethyl)phenyl]boronic acid;zinc?
The InChIKey is FPJZNADMJVQYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H15F3O3S.2C16H13F3O2.C9H9IO2.C7H6BF3O2.C7H8O2S.C6H5O2S.C4H8O.Na.Zn/c2*22-21(23,24)18-6-4-5-17(13-18)15-9-11-16(12-10-15)20(25)14-28(26,27)19-7-2-1-3-8-19;2*1-2-21-15(20)12-8-6-11(7-9-12)13-4-3-5-14(10-13)16(17,18)19;1-2-12-9(11)7-3-5-8(10)6-4-7;9-7(10,11)5-2-1-3-6(4-5)8(12)13;1-10(8,9)7-5-3-2-4-6-7;7-9(8)6-4-2-1-3-5-6;1-2-4-5-3-1;;/h2*1-13H,14H2;2*3-10H,2H2,1H3;3-6H,2H2,1H3;1-4,12-13H;2-6H,1H3;1-5H;1-4H2;;/q;;;;;;;-1;;+1;.
What are the key properties of sodium;bis(2-(benzenesulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone);ethyl 4-iodobenzoate;bis(ethyl 4-[3-(trifluoromethyl)phenyl]benzoate);methylsulfonylbenzene;oxolane;sulfinatobenzene;[3-(trifluoromethyl)phenyl]boronic acid;zinc?
sodium;bis(2-(benzenesulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone);ethyl 4-iodobenzoate;bis(ethyl 4-[3-(trifluoromethyl)phenyl]benzoate);methylsulfonylbenzene;oxolane;sulfinatobenzene;[3-(trifluoromethyl)phenyl]boronic acid;zinc has a molecular weight of 2321.23 g/mol, XLogP of 22.25, 21 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(2-(benzenesulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone);ethyl 4-iodobenzoate;bis(ethyl 4-[3-(trifluoromethyl)phenyl]benzoate);methylsulfonylbenzene;oxolane;sulfinatobenzene;[3-(trifluoromethyl)phenyl]boronic acid;zinc is sourced from PubChem (CID 157314071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).